2-[(2-hydroxyethyl)({3-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol

• ChemBase编号: 444882
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCCN(CCO)CCO)c1ccccc1
• Canonical SMILES: OCCN(CCO)CCCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-16-14-21-20(23-16)19-18(17-6-3-2-4-7-17)22-15-25(19)9-5-8-24(10-12-26)11-13-27/h2-4,6-7,14-15,26-27H,5,8-13H2,1H3,(H,21,23)
• InChIKey: XSHGEECNQAOPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({3-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({3-[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]propyl})amino]ethanol
• 别名: 2,2'-{[3-(4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propyl]imino}diethanol

理论计算性质

JChem

• Acid pKa: 13.423411
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8374116
• LogD (pH = 7.4): -0.97853446
• Log P: 0.7675993
• 摩尔折射率: 116.6682 cm^3
• 极化性: 42.527863 Å^3
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.23
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 10